[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C21H19N3O4S — CID 8785222

IUPAC[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c2ccccc2S1
InChIInChI=1S/C21H19N3O4S/c1-13-10-11-24(16-8-4-5-9-17(16)29-13)18(25)12-28-21(27)19-14-6-2-3-7-15(14)20(26)23-22-19/h2-9,13H,10-12H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyIEMPGHASMJHWHJ-CYBMUJFWSA-N
MW409.47 g/mol
LogP3.00
Rot. Bonds3

About [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 8785222) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID8785222
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@@H]1CCN(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c2ccccc2S1
InChIInChI=1S/C21H19N3O4S/c1-13-10-11-24(16-8-4-5-9-17(16)29-13)18(25)12-28-21(27)19-14-6-2-3-7-15(14)20(26)23-22-19/h2-9,13H,10-12H2,1H3,(H,23,26)/t13-/m1/s1
InChIKeyIEMPGHASMJHWHJ-CYBMUJFWSA-N
XLogP3.00
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509777
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529815
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-methylbenzoate
CID 16522799
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 16523905
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
CID 55449762
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726654
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 5-propan-2-yl-1H-pyrazole-4-carboxylate
CID 55665601
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724499
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873397
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 8024086
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
CID 7503535

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 8785222) is [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is C[C@@H]1CCN(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)c2ccccc2S1.
What is the InChIKey of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is IEMPGHASMJHWHJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-13-10-11-24(16-8-4-5-9-17(16)29-13)18(25)12-28-21(27)19-14-6-2-3-7-15(14)20(26)23-22-19/h2-9,13H,10-12H2,1H3,(H,23,26)/t13-/m1/s1.
What are the key properties of [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 409.47 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 8785222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).